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2005

Molecular Nuclear Fields: A Naïve Perspective

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2005, 38, 4, 671-676

DOI: 10.1007/s10910-005-6911-5

Keywords: Molecular similarity

Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples

Authors: Ramon Carbó‐Dorca, Xavier Gironés

International Journal of Quantum Chemistry, 2005, 101, 1, 8-20

DOI: 10.1002/qua.20191

Keywords: Molecular similarity

2004

Non-linear Terms & Variational Approach in Quantum QSPR

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2004, 36, 3, 241-260

DOI: 10.1023/b:jomc.0000044222.02974.ef

Keywords: Molecular similarity

A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters

Authors: Ramon Carbó-Dorca, Patrick Bultinck

Journal of Mathematical Chemistry, 2004, 36, 3, 201-210

DOI: 10.1023/b:jomc.0000044219.02356.be

Keywords: Molecular similarity

Quantum Mechanical Basis for Mulliken Population Analysis

Authors: Ramon Carbó-Dorca, Patrick Bultinck

Journal of Mathematical Chemistry, 2004, 36, 3, 231-239

DOI: 10.1023/b:jomc.0000044221.23647.20

Keywords: Molecular similarity

A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions

Authors: Patrick Bultinck, Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2004, 36, 2, 191-200

DOI: 10.1023/b:jomc.0000038793.21806.65

Keywords: Molecular similarity

Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers

Authors: Francesc Giralt, G. Espinosa, A. Arenas, J. Ferre‐Gine, L. Amat, X. Gironés, R. Carbó‐Dorca, Y. Cohen

AIChE Journal, 2004, 50, 6, 1315-1343

DOI: 10.1002/aic.10116

Keywords: Molecular similarity

Heisenberg’s Relations in Discrete N-Dimensional Parameterized Metric Vector Spaces

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2004, 36, 1, 41-54

DOI: 10.1023/b:jomc.0000034932.49577.9a

Keywords: Molecular similarity

TGSA‐Flex: Extending the capabilities of the Topo‐Geometrical superposition algorithm to handle flexible molecules

Authors: Xavier Gironés, Ramon Carbó–Dorca

Journal of Computational Chemistry, 2004, 25, 2, 153-159

DOI: 10.1002/jcc.10258

Keywords: Molecular similarity

Discussion on the variable Wolfsberg–Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices

Authors: Ramon Carbó‐Dorca

International Journal of Quantum Chemistry, 2004, 98, 1, 26-32

DOI: 10.1002/qua.20011

Keywords: Molecular similarity

Similarity approach to QSAR

Authors: Ana Gallegos, Ramon Carbó-Dorca, Robert Ponec, Karel Waisser

International Journal of Pharmaceutics, 2004, 269, 1, 51-60

DOI: 10.1016/j.ijpharm.2003.08.013

Keywords: Molecular similarity

2003

Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry

Authors: Patrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca

Journal of Chemical Information and Computer Sciences, 2003, 43, 4, 1143-1150

DOI: 10.1021/ci0340153

Keywords: Molecular similarity

Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity

Authors: Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy

Journal of Chemical Information and Computer Sciences, 2003, 43, 4, 1208-1217

DOI: 10.1021/ci034060a

Keywords: Molecular similarity

Molecular Quantum Similarity Analysis of Estrogenic Activity

Authors: Ana Gallegos Saliner, Lluís Amat, Ramon Carbó-Dorca, T. Wayne Schultz, Mark T. D. Cronin

Journal of Chemical Information and Computer Sciences, 2003, 43, 4, 1166-1176

DOI: 10.1021/ci034014a

Keywords: Molecular similarity

Analysis of a General Theorem Concerning Two Non-Commuting Hermitian Matrices: Quantum Mechanical Implications for Ground and Excited States

Authors: Ramon Carbó-Dorca, Patrick Bultinck

Journal of Mathematical Chemistry, 2003, 34, 1-2, 75-82

DOI: 10.1023/a:1025188705395

Keywords: Molecular similarity

Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix

Authors: Patrick Bultinck, Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2003, 34, 1-2, 67-74

DOI: 10.1023/a:1025136721324

Keywords: Molecular similarity

Rational modelling of the voltage-dependent K+ channel inactivation by aminopyridines

Authors: Alfonso Niño, Camelia Muñoz-Caro, Ramón Carbó-Dorca, Xavier Gironés

Biophysical Chemistry, 2003, 104, 2, 417-427

DOI: 10.1016/s0301-4622(03)00030-9

Keywords: Molecular similarity

About Some Questions Relative to the Arbitrariness of Signs: Their Possible Consequences in Matrix Signatures Definition and Quantum Chemical Applications

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2003, 33, 3-4, 227-244

DOI: 10.1023/a:1024742724706

Keywords: Molecular similarity

Negative Fukui functions: New insights based on electronegativity equalization

Authors: Patrick Bultinck, Ramon Carbó-Dorca, Wilfried Langenaeker

The Journal of Chemical Physics, 2003, 118, 10, 4349-4356

DOI: 10.1063/1.1542875

Keywords: Molecular similarity

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method

Authors: Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere

Journal of Chemical Information and Computer Sciences, 2003, 43, 2, 422-428

DOI: 10.1021/ci0255883

Keywords: Molecular similarity

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